Task 38629192

Name cdk8_A28_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND7576_0
Workunit 31578718
Created 25 Apr 2026, 1:46:44 UTC
Sent 25 Apr 2026, 1:46:47 UTC
Report deadline 30 Apr 2026, 1:46:47 UTC
Received 25 Apr 2026, 12:22:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 6 hours 0 min 52 sec
CPU time 5 hours 9 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 979.70 MB
Peak swap size 7.65 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:21:58 (16740): wrapper (7.9.26016): starting
23:21:58 (16740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A09_0.pdb
QB_A28_A09_0.xml
QB_A28_A09.inpcrd
QB_A28_A09_input.yaml
QB_A28_A09.pdb
QB_A28_A09.prmtop
QB_A28_A09_sys.xml
run.bat
run.sh
23:22:03 (16740): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:03 (16740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
05:21:58 (16740): C:/Windows/system32/cmd.exe exited; CPU time 18546.000000
05:21:58 (16740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 323922677 bytes.
Dumping objects ->
{3835649} normal block at 0x0000018DAB8ECB10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000018DAB816F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000018DAB816F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000018DAB816EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000018DAB816DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000018DAD41BE10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000018DAB8159B0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835560} normal block at 0x0000018DAB80E370, 8 bytes long.
 Data: <  &#214;&#171;    > 00 00 D6 AB 8D 01 00 00 
{3834734} normal block at 0x0000018DAB8152B0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000018DAB80E780, 8 bytes long.
 Data: <PbJ&#173;    > 50 62 4A AD 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018DAB801460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018DAB8021C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000018DAB817410, 16 bytes long.
 Data: <&#248;&#134; &#171;            > F8 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018DAB817A50, 16 bytes long.
 Data: <&#208;&#134; &#171;            > D0 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018DAB8107C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000018DAB817D70, 16 bytes long.
 Data: <&#168;&#134; &#171;            > A8 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018DAB817820, 16 bytes long.
 Data: < &#134; &#171;            > 80 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018DAB8177D0, 16 bytes long.
 Data: <X&#134; &#171;            > 58 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018DAB817EB0, 16 bytes long.
 Data: <0&#134; &#171;            > 30 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018DAB817060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000018DAB8181D0, 16 bytes long.
 Data: < &#240; &#171;            > 08 F0 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018DAB811000, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000018DAB817A00, 16 bytes long.
 Data: <&#224;&#239; &#171;            > E0 EF 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018DAB817780, 16 bytes long.
 Data: <&#184;&#239; &#171;            > B8 EF 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018DAB8176E0, 16 bytes long.
 Data: < &#239; &#171;            > 90 EF 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018DAB817E10, 16 bytes long.
 Data: <h&#239; &#171;            > 68 EF 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018DAB817690, 16 bytes long.
 Data: <@&#239; &#171;            > 40 EF 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018DAB817910, 16 bytes long.
 Data: < &#239; &#171;            > 18 EF 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018DAB8110C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000018DAB818270, 16 bytes long.
 Data: <&#240;&#238; &#171;            > F0 EE 7F AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018DAB7FEEF0, 320 bytes long.
 Data: <p&#130; &#171;    &#192;  &#171;    > 70 82 81 AB 8D 01 00 00 C0 10 81 AB 8D 01 00 00 
{277} normal block at 0x0000018DAB818310, 16 bytes long.
 Data: < &#134; &#171;            > 10 86 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018DAB8175A0, 16 bytes long.
 Data: <&#232;&#133; &#171;            > E8 85 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018DAB810520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000018DAB817550, 16 bytes long.
 Data: <&#192;&#133; &#171;            > C0 85 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018DAB8108E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000018DAB817B40, 16 bytes long.
 Data: < &#133; &#171;            > 08 85 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018DAB817730, 16 bytes long.
 Data: <&#224;&#132; &#171;            > E0 84 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018DAB8179B0, 16 bytes long.
 Data: <&#184;&#132; &#171;            > B8 84 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018DAB817FA0, 16 bytes long.
 Data: < &#132; &#171;            > 90 84 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018DAB818040, 16 bytes long.
 Data: <h&#132; &#171;            > 68 84 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018DAB817F00, 16 bytes long.
 Data: <@&#132; &#171;            > 40 84 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018DAB817960, 16 bytes long.
 Data: < r &#171;            > 90 72 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018DAB817290, 40 bytes long.
 Data: <`y &#171;     &#190;A&#173;    > 60 79 81 AB 8D 01 00 00 10 BE 41 AD 8D 01 00 00 
{263} normal block at 0x0000018DAB817F50, 16 bytes long.
 Data: < &#132; &#171;            > 20 84 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018DAB817500, 16 bytes long.
 Data: <&#248;&#131; &#171;            > F8 83 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018DAB8105E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000018DAB8178C0, 16 bytes long.
 Data: <&#208;&#131; &#171;            > D0 83 81 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018DAB8183D0, 992 bytes long.
 Data: <&#192;x &#171;    &#224;  &#171;    > C0 78 81 AB 8D 01 00 00 E0 05 81 AB 8D 01 00 00 
{95} normal block at 0x0000018DAB8104C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000018DAB80E460, 16 bytes long.
 Data: <0* &#171;            > 30 2A 80 AB 8D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018DAB802A30, 40 bytes long.
 Data: <`&#228; &#171;    &#192;  &#171;    > 60 E4 80 AB 8D 01 00 00 C0 04 81 AB 8D 01 00 00 
{72} normal block at 0x0000018DAB80EFA0, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018DAB80EC30, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018DAB80ECD0, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018DAB80E5A0, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018DAB80EA00, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018DAB80E7D0, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018DAB80E4B0, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018DAB80E0A0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018DAB80E820, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018DAB80EF50, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra